Research Fellow (AI for Materials Science)

National University of Singapore; Singapore; On-site; SGD 90,000 - 130,000; Full time

Job summary

The National University of Singapore invites applications for a Research Fellow (AI for Materials Science) in the Department of Materials Science and Engineering at Kent Ridge Campus. The role focuses on developing atomistic and generative modelling, agentic AI for physical science, and alignment between theory and experiment under Dr.

Peichen Zhong. Ideal candidates hold a PhD in science or engineering, with strong foundations in thermodynamics, statistical mechanics, quantum methods, and

Qualifications

• PhD in science or engineering required.
• Applied mathematics background with strong interest in physical sciences.
• Solid foundation in thermodynamics and statistical mechanics, solid-state physics/chemistry, or quantum mechanics.
• Experience with density functional theory calculations (VASP, Quantum Espresso, Q-Chem, PySCF).
• Proficiency in at least one deep learning framework (PyTorch or JAX).
• Expertise in atomistic thermodynamics/kinetic simulations or computational chemistry.

Responsibilities

• Pursue research in atomistic and generative modelling within AI for materials science.
• Develop methods for agentic AI applicable to physical science experiments and theory–experiment alignment.

Skills

Independent research

English proficiency

Thermodynamics

Quantum mechanics

Education

PhD in Science or Engineering

Applied mathematics background

Tools

VASP

Quantum Espresso

Q-Chem

PySCF

PyTorch

JAX

Job description

Research Fellow (AI for Materials Science)

University-Level Unit: College of Design and Engineering Faculty/Department-Level Unit: Materials Science and Engineering Employee Category: Research Staff Location: Kent Ridge Campus Posted On: 11/08/2026

Job Description

A Research Fellow (AI for Materials Science) position is available in the Department of Materials Science and Engineering at the National University of Singapore under the direction of Dr. Peichen Zhong. We are seeking a candidate who is interested in pursuing research in atomistic and generative modelling, agentic AI for physical science, theory & experimental alignment, and other related fields.

Qualifications

• PhD degree in Science or Engineering
• Education or a track record in applied mathematics, with a strong interest in physical sciences
• A solid foundation in thermodynamics & statistical mechanics, solid-state physics/chemistry, and/or quantum mechanics
• Practical experience with density functional theory calculations (e.g., VASP, Quantum Espresso, Q-Chem, PySCF)
• Proficiency in at least one mainstream deep learning framework (e.g., PyTorch, JAX)
• Expertise in (atomistic) thermodynamic, kinetic simulations or computational chemistry
• Ability to independently design and execute research projects and excellent proficiency in written and oral English.